(Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide

C28H42N2O2 — CID 10717885

IUPAC(Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
SMILESC/C=C(/C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIInChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,12,18-20,22,24H,9,11,13-16H2,1-7H3,(H,29,32)/b17-8-/t18-,19-,20+,22-,24-,27+,28+/m0/s1
InChIKeyGCHGDPVSONOHQE-GETOESACSA-N
MW438.66 g/mol
LogP5.07
Rot. Bonds4

About (Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide

(Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide (PubChem CID 10717885) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is (Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
PubChem CID10717885
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name(Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
SMILESC/C=C(/C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIInChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,12,18-20,22,24H,9,11,13-16H2,1-7H3,(H,29,32)/b17-8-/t18-,19-,20+,22-,24-,27+,28+/m0/s1
InChIKeyGCHGDPVSONOHQE-GETOESACSA-N
XLogP5.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide?
The IUPAC name of (Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide (CID 10717885) is (Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide.
What is the SMILES notation for (Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide?
The canonical SMILES for (Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide is C/C=C(/C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O.
What is the InChIKey of (Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide?
The InChIKey is GCHGDPVSONOHQE-GETOESACSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,12,18-20,22,24H,9,11,13-16H2,1-7H3,(H,29,32)/b17-8-/t18-,19-,20+,22-,24-,27+,28+/m0/s1.
What are the key properties of (Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide?
(Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide has a molecular weight of 438.66 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide is sourced from PubChem (CID 10717885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).